General Information of the Compound
| Compound ID |
CP0507745
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| Compound Name |
(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-23,26-bis[3-(carbamoylamino)propyl]-9-[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C90H140N32O19S2
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| Molecular Weight |
2038.449
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| Canonical SMILES |
NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
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| InChI |
InChI=1S/C90H140N32O19S2/c91-35-5-3-17-58-74(128)115-63(18-4-6-36-92)83(137)122-43-13-24-70(122)82(136)119-66(46-51-28-33-56(124)34-29-51)78(132)114-61(21-10-41-108-89(102)140)73(127)112-62(22-11-42-109-90(103)141)76(130)120-68(80(134)116-64(84(138)139)23-12-40-107-88(100)101)48-142-143-49-69(81(135)118-65(45-50-26-31-55(123)32-27-50)77(131)113-60(72(126)111-58)20-9-39-106-87(98)99)121-79(133)67(47-52-25-30-53-14-1-2-15-54(53)44-52)117-75(129)59(19-8-38-105-86(96)97)110-71(125)57(93)16-7-37-104-85(94)95/h1-2,14-15,25-34,44,57-70,123-124H,3-13,16-24,35-43,45-49,91-93H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,130)(H,121,133)(H,138,139)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,140)(H3,103,109,141)/t57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-/m0/s1
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| InChIKey |
BVHSOARFKLTTOC-ADZSTZGASA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound